+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 02sot149 started at 10:39:47 on 20 Jul 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 02sot149 in P2(1)2(1)2(1) CELL 0.71073 6.8078 9.3184 17.5481 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0002 0.0003 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 52 52 4 12 V = 1113.21 At vol = 16.4 F(000) = 488.0 mu = 0.10 mm-1 Max single Patterson vector = 22.1 cell wt = 924.98 rho = 1.380 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 0.00 3.00 0.00 7.17 1.02 Observed but should be systematically absent 0.00 7.00 0.00 5.25 1.05 Observed but should be systematically absent 13519 Reflections read, of which 37 rejected Maximum h, k, l and 2-Theta = 8. 12. 22. 54.95 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 3 1 0 227.96 4.28 23.60 1 0 1 397.02 8.14 42.10 5 1 1 167.60 1.56 8.26 6 0 5 57.30 0.97 13.78 1485 Unique reflections, of which 1436 observed R(int) = 0.0461 R(sigma) = 0.0233 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 5. 13. 30. 48. 53. 70. 47. 62. 87. 115. 168. 244. 362. N(measured) 5. 13. 31. 49. 53. 70. 48. 63. 87. 115. 170. 250. 381. N(theory) 7. 14. 34. 49. 53. 70. 48. 63. 87. 115. 170. 250. 381. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 46.5 52.7 Highest memory for sort/merge = 2837 / 7425 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 379 309 258 213 178 149 129 109 88 76 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.973 1.019 1.033 0.868 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR 02sot149 in P2(1)2(1)2(1) ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 10 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 109 mtpr 40 mnqr 10 TREF np 256. nE 159 kapscal 0.850 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -24 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 109 Reflections and 1071. unique TPR for phase annealing 159 Phases refined using 2639. unique TPR 165 Reflections and 2782. unique TPR for R(alpha) 0.0 seconds CPU time 793 Unique negative quartets found, 793 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2894 / 16890 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 6 0 0 3.335 0.00 4 0 0 1.924 0.42 0 4 0 1.652 0.76 0 8 4 2.303 0.76 0 0 10 1.997 0.97 0 4 2 1.792 0.80 0 0 14 2.182 0.53 0 6 12 1.934 0.09 0 6 4 1.712 0.45 0 8 6 1.452 0.65 0 2 4 1.207 0.53 2 0 14 1.318 0.41 Expected value of Sigma-1 = 0.799 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 6 0 0 3.335 180 sigma-1 = 0.001 4 0 1 3.253 90 or 270 at random 2 1 1 2.557 random phase 0 2 1 2.219 0 or 180 at random 0 0 10 1.997 0 sigma-1 = 0.965 0 3 1 2.188 90 or 270 at random 1 0 3 1.774 90 or 270 at random 6 1 1 2.413 random phase 0 4 2 1.792 0 sigma-1 = 0.800 3 3 4 1.873 random phase 0 6 12 1.934 180 sigma-1 = 0.088 3 4 10 1.820 random phase 1 1 3 1.509 random phase 2 5 2 1.747 random phase All other phases random with initial weights of 0.200 replaced by 0.2*alpha (or 1 if less) during first 4 cycles - unit weights for all phases thereafter 156 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4196 / 47284 0.0 seconds CPU time STRUCTURE SOLUTION for 02sot149 in P2(1)2(1)2(1) Phase annealing cycle: 1 Beta = 0.12483 Ralpha 0.067 0.341 0.178 0.111 0.109 0.140 0.397 0.142 0.115 0.115 0.103 0.174 0.300 0.113 0.226 0.181 0.097 0.353 0.218 0.160 Nqual -0.449-0.016-0.019-0.290-0.191 0.208-0.259-0.278-0.275-0.290 0.231-0.086-0.130-0.224-0.185-0.201-0.013-0.404-0.210 0.197 Mabs 1.055 0.688 0.840 0.913 0.909 0.881 0.654 0.871 0.889 0.887 0.918 0.859 0.741 0.908 0.759 0.804 0.973 0.690 0.781 0.815 Phase annealing cycle: 2 Beta = 0.13870 Ralpha 0.081 0.334 0.177 0.109 0.128 0.113 0.301 0.181 0.143 0.146 0.125 0.213 0.357 0.133 0.290 0.242 0.114 0.462 0.230 0.192 Nqual -0.612-0.374-0.268-0.493-0.421-0.368-0.440-0.538-0.590-0.410-0.189-0.414-0.560-0.453-0.599-0.428-0.449-0.493-0.580-0.213 Mabs 0.960 0.694 0.810 0.865 0.862 0.895 0.700 0.798 0.828 0.826 0.865 0.780 0.691 0.841 0.707 0.740 0.887 0.635 0.758 0.800 Phase annealing cycle: 3 Beta = 0.15411 Ralpha 0.067 0.189 0.150 0.107 0.101 0.109 0.163 0.133 0.124 0.101 0.134 0.190 0.307 0.129 0.207 0.181 0.090 0.240 0.220 0.187 Nqual -0.642-0.542-0.420-0.558-0.513-0.466-0.339-0.587-0.695-0.527-0.347-0.387-0.482-0.556-0.468-0.362-0.504-0.347-0.641-0.273 Mabs 0.979 0.800 0.859 0.895 0.902 0.906 0.810 0.855 0.862 0.878 0.879 0.817 0.719 0.856 0.752 0.788 0.946 0.785 0.774 0.809 Phase annealing cycle: 4 Beta = 0.17123 Ralpha 0.069 0.216 0.145 0.113 0.123 0.122 0.129 0.139 0.128 0.113 0.128 0.198 0.232 0.126 0.180 0.206 0.094 0.253 0.239 0.261 Nqual -0.591-0.666-0.438-0.544-0.469-0.423-0.372-0.597-0.658-0.514-0.431-0.442-0.523-0.620-0.534-0.409-0.575-0.448-0.653-0.376 Mabs 0.966 0.782 0.854 0.865 0.864 0.884 0.869 0.827 0.853 0.867 0.882 0.785 0.761 0.853 0.775 0.763 0.931 0.767 0.756 0.741 Phase annealing cycle: 5 Beta = 0.19026 Ralpha 0.063 0.172 0.121 0.091 0.111 0.096 0.122 0.128 0.121 0.106 0.115 0.214 0.179 0.114 0.121 0.139 0.085 0.194 0.186 0.194 Nqual -0.593-0.712-0.369-0.567-0.457-0.437-0.365-0.561-0.604-0.549-0.260-0.470-0.568-0.565-0.533-0.383-0.545-0.266-0.672-0.255 Mabs 0.994 0.821 0.901 0.904 0.894 0.916 0.893 0.859 0.879 0.888 0.926 0.800 0.810 0.880 0.856 0.847 0.968 0.830 0.800 0.781 Phase annealing cycle: 6 Beta = 0.21139 Ralpha 0.062 0.168 0.107 0.098 0.115 0.110 0.122 0.122 0.110 0.100 0.122 0.204 0.152 0.111 0.124 0.140 0.075 0.138 0.166 0.160 Nqual -0.573-0.690-0.365-0.587-0.561-0.407-0.315-0.655-0.619-0.510-0.344-0.479-0.574-0.459-0.622-0.359-0.530-0.247-0.616-0.368 Mabs 0.997 0.831 0.922 0.898 0.882 0.908 0.902 0.863 0.885 0.905 0.900 0.799 0.838 0.902 0.870 0.862 0.983 0.888 0.827 0.830 Phase annealing cycle: 7 Beta = 0.23488 Ralpha 0.055 0.171 0.108 0.113 0.122 0.102 0.108 0.127 0.117 0.106 0.125 0.200 0.150 0.102 0.140 0.113 0.068 0.139 0.150 0.117 Nqual -0.573-0.681-0.362-0.584-0.616-0.369-0.479-0.638-0.646-0.543-0.417-0.452-0.599-0.498-0.633-0.392-0.580-0.382-0.610-0.529 Mabs 1.006 0.843 0.915 0.888 0.877 0.933 0.913 0.862 0.876 0.892 0.891 0.810 0.834 0.902 0.841 0.878 0.979 0.875 0.843 0.881 Phase annealing cycle: 8 Beta = 0.26098 Ralpha 0.062 0.155 0.108 0.119 0.133 0.108 0.109 0.139 0.122 0.099 0.113 0.183 0.136 0.107 0.149 0.114 0.071 0.120 0.126 0.090 Nqual -0.618-0.677-0.389-0.558-0.645-0.408-0.444-0.605-0.610-0.442-0.407-0.381-0.520-0.549-0.603-0.477-0.603-0.473-0.624-0.617 Mabs 0.988 0.865 0.909 0.881 0.865 0.927 0.922 0.848 0.876 0.909 0.902 0.816 0.862 0.903 0.837 0.895 0.986 0.903 0.864 0.941 Phase annealing cycle: 9 Beta = 0.28998 Ralpha 0.057 0.163 0.109 0.120 0.133 0.101 0.113 0.122 0.123 0.091 0.102 0.189 0.140 0.105 0.132 0.117 0.074 0.108 0.138 0.083 Nqual -0.633-0.715-0.448-0.522-0.633-0.430-0.483-0.589-0.622-0.524-0.483-0.484-0.593-0.543-0.634-0.397-0.615-0.314-0.625-0.731 Mabs 0.999 0.846 0.921 0.875 0.873 0.920 0.916 0.874 0.875 0.921 0.918 0.813 0.859 0.889 0.861 0.889 0.982 0.913 0.858 0.952 Phase annealing cycle: 10 Beta = 0.32220 Ralpha 0.064 0.156 0.110 0.113 0.116 0.096 0.113 0.116 0.127 0.091 0.097 0.161 0.133 0.085 0.133 0.120 0.067 0.094 0.128 0.082 Nqual -0.658-0.650-0.391-0.528-0.635-0.356-0.448-0.602-0.632-0.532-0.422-0.437-0.615-0.475-0.610-0.439-0.611-0.318-0.612-0.735 Mabs 1.006 0.865 0.923 0.883 0.895 0.948 0.909 0.884 0.879 0.931 0.927 0.843 0.864 0.923 0.858 0.895 0.998 0.932 0.872 0.966 Phase refinement cycle: 1 Ralpha 0.137 0.300 0.244 0.265 0.269 0.214 0.242 0.286 0.279 0.228 0.225 0.340 0.332 0.241 0.333 0.267 0.160 0.219 0.335 0.176 Nqual -0.396-0.342-0.119-0.423-0.401-0.112-0.181-0.349-0.407-0.395-0.112-0.306-0.416-0.462-0.432-0.098-0.449-0.186-0.437-0.719 Mabs 0.832 0.719 0.746 0.718 0.720 0.769 0.743 0.713 0.715 0.740 0.751 0.684 0.682 0.734 0.681 0.726 0.813 0.750 0.682 0.788 Phase refinement cycle: 2 Ralpha 0.080 0.128 0.115 0.125 0.115 0.099 0.114 0.134 0.129 0.088 0.099 0.144 0.148 0.110 0.143 0.114 0.080 0.092 0.139 0.069 Nqual -0.555-0.521-0.258-0.573-0.505-0.094-0.227-0.376-0.541-0.484-0.190-0.325-0.506-0.595-0.446-0.084-0.573-0.411-0.505-0.804 Mabs 1.063 0.945 0.948 0.929 0.927 0.996 0.947 0.919 0.911 0.971 0.976 0.897 0.880 0.949 0.879 0.960 1.054 0.994 0.890 1.032 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.086 -0.551 0.586 1.016 0.126 --+++ --+-+ +- 810089. 0.148 -0.527 0.328 0.905 0.198 -+-+- -+--+ +- 1953293. 0.122 -0.382 -0.052 0.909 0.258 +-+-+ ++-+- ++ 1377857. 0.137 -0.543 0.821 0.880 0.180 ---++ ++--+ -+ 597829. 0.125 -0.526 0.141 0.887 0.175 +++++ +---+ -- 891993. 0.103 -0.168 0.741 0.968 0.441 -++-+ +--+- +- 265661. 0.120 -0.411 -0.064 0.918 0.235 +-+-+ +--+- ++ 1328305. 0.139 -0.486 -0.499 0.888 0.209 ++++- +++-+ -+ 350069. 0.141 -0.565 0.113 0.873 0.175 +++++ ++--+ -+ 1750345. 0.090 -0.472 0.849 0.935 0.167 ---++ +---+ -- 363117. 0.102 -0.335 -0.634 0.941 0.274 +++-- +++++ ++ 1815585. 0.167 -0.371 -0.606 0.856 0.310 +++-- +++++ -- 689317. 0.150 -0.517 -0.471 0.853 0.204 ++++- +-+-+ -- 1349433. 0.117 -0.606 0.861 0.920 0.138 ---++ +---+ +- 455709. 0.155 -0.423 0.021 0.846 0.261 +--++ ++--+ -+ 181393. 0.123 -0.149 0.637 0.924 0.484 ----+ +--+- -- 906965. 0.084 -0.586 0.258 1.015 0.111 ---+- -+--- ++ 340521. 0.094 -0.432 0.062 0.954 0.195 ----- +++++ -+ 1702605. 0.140 -0.439 0.026 0.867 0.236 ++-++ ++--+ -- 124417. 0.065 -0.794 0.374 1.003 0.065 --+-+ --++- +- 622085. 0.113 -0.666 0.861 0.917 0.121 ---++ +---+ +- 1013273. 0.131 -0.495 0.184 0.853 0.195 ---+- +-+-- +- 872061. 0.178 -0.515 0.188 0.841 0.234 +-+++ ++--+ -- 166001. 0.124 -0.334 -0.064 0.907 0.298 +-+-+ +--+- ++ 830005. 0.134 -0.377 -0.064 0.903 0.274 +-+-+ +--+- ++ 2052873. 0.187 -0.553 0.148 0.831 0.225 +-+++ ++--+ -+ 1875757. 0.150 -0.210 -0.087 0.879 0.442 +++-+ ++-+- ++ 990177. 0.151 -0.331 0.152 0.867 0.327 +++++ ++--+ -- 756581. 0.111 -0.410 0.941 0.925 0.226 -++++ +---+ -- 1685753. 0.100 -0.503 0.849 0.938 0.161 ---++ +---+ -- 40157. 0.064 -0.818 0.374 1.008 0.064 --+-+ --++- +- 200785. 0.124 -0.481 0.861 0.903 0.197 ---++ +---+ +- 469885. 0.177 -0.559 -0.117 0.820 0.213 +-+++ +-+-+ -+ 1035749. 0.140 -0.505 0.141 0.877 0.200 +++++ +---+ -- 399017. 0.110 -0.213 0.741 0.973 0.398 -++-+ +--+- +- 1921689. 0.142 -0.294 -0.087 0.892 0.351 +++-+ ++-+- ++ 1135797. 0.143 -0.328 0.026 0.863 0.321 ++-++ ++--+ -- 1132181. 0.078 -0.805 0.374 0.988 0.078 --+-+ --++- +- 1013441. 0.131 -0.366 -0.064 0.910 0.279 +-+-+ +--+- ++ 303605. 0.124 -0.382 -0.052 0.910 0.260 +-+-+ ++-+- ++ 76845. 0.088 -0.560 0.586 1.010 0.124 --+++ --+-+ +- 1890781. 0.087 -0.616 0.586 0.999 0.105 --+++ --+-+ +- 252273. 0.121 -0.379 -0.052 0.911 0.259 +-+-+ ++-+- ++ 1065297. 0.112 -0.147 0.776 0.963 0.475 --+-+ +--+- +- 351505. 0.126 -0.369 -0.052 0.911 0.271 +-+-+ ++-+- ++ 1484681. 0.144 -0.515 0.141 0.870 0.200 +++++ +---+ -- 854997. 0.091 -0.762 0.279 0.943 0.091 --+-- -+-+- +- 1921125. 0.087 -0.722 0.279 0.953 0.087 --+-- -+-+- +- 1433161. 0.103 -0.456 0.849 0.932 0.189 ---++ +---+ -- 813081. 0.113 -0.178 0.741 0.972 0.439 -++-+ +--+- +- 1742241. 0.109 -0.169 -0.099 0.961 0.446 +++-+ +--+- ++ 1208605. 0.143 -0.264 -0.052 0.873 0.380 +-+-+ ++-+- ++ 289529. 0.098 -0.481 0.849 0.929 0.171 ---++ +---+ -- 1447645. 0.136 -0.421 0.113 0.859 0.244 +++++ ++--+ -+ 718581. 0.110 -0.149 0.741 0.973 0.471 -++-+ +--+- +- 1848721. 0.089 -0.772 0.255 0.934 0.089 --+-- ---+- -- 1187309. 0.089 -0.782 0.279 0.939 0.089 --+-- -+-+- +- 1229893. 0.140 -0.559 0.113 0.879 0.176 +++++ ++--+ -+ 1940961. 0.140 -0.529 0.141 0.881 0.189 +++++ +---+ -- 697705. 0.090 -0.464 0.849 0.935 0.172 ---++ +---+ -- 1878017. 0.092 -0.759 0.267 0.933 0.092 --+-- -+-+- -- 1874237. 0.112 -0.286 0.614 0.958 0.328 -+--+ +--+- +- 971829. 0.087 -0.760 0.279 0.934 0.087 --+-- -+-+- +- 1495753. 0.111 -0.154 0.741 0.977 0.466 -++-+ +--+- +- 1073433. 0.125 -0.336 -0.052 0.909 0.296 +-+-+ ++-+- ++ 92485. 0.137 -0.206 -0.087 0.897 0.433 +++-+ ++-+- ++ 1914297. 0.128 -0.391 -0.052 0.912 0.257 +-+-+ ++-+- ++ 1412773. 0.112 -0.105 0.741 0.976 0.528 -++-+ +--+- +- 634117. 0.123 -0.433 -0.064 0.911 0.224 +-+-+ +--+- ++ 1132077. 0.092 -0.226 -0.059 0.974 0.367 +++-+ +--+- +- 1705801. 0.116 -0.156 0.776 0.962 0.468 --+-+ +--+- +- 145257. 0.114 -0.172 0.741 0.977 0.448 -++-+ +--+- +- 1904137. 0.106 -0.176 0.741 0.978 0.435 -++-+ +--+- +- 1923045. 0.113 -0.202 0.741 0.967 0.413 -++-+ +--+- +- 1621645. 0.115 -0.153 0.741 0.979 0.472 -++-+ +--+- +- 18497. 0.100 -0.536 0.861 0.931 0.146 ---++ +---+ +- 140397. 0.123 -0.144 0.741 0.958 0.490 -++-+ +--+- +- 214973. 0.085 -0.580 0.258 1.013 0.114 ---+- -+--- ++ 686473. 0.086 -0.625 0.258 1.012 0.102 ---+- -+--- ++ 772409. 0.083 -0.581 0.586 1.019 0.112 --+++ --+-+ +- 1233725. 0.151 -0.408 0.037 0.865 0.268 +--++ ++--+ -+ 1981097. 0.085 -0.639 0.258 1.010 0.097 ---+- -+--- ++ 395677. 0.142 -0.560 0.113 0.871 0.178 +++++ ++--+ -+ 1268161. 0.158 -0.465 0.021 0.846 0.239 +--++ ++--+ -+ 825249. 0.103 -0.388 0.062 0.946 0.234 ----- +++++ -+ 1828293. 0.062 -0.797 0.374 1.007 0.062 --+-+ --++- +- 2073941. 0.131 -0.477 0.141 0.881 0.206 +++++ +---+ -- 360469. 0.095 -0.457 0.849 0.934 0.181 ---++ +---+ -- 727701. 0.104 -0.130 -0.059 0.972 0.488 +++-+ +--+- +- 49349. 0.131 -0.425 -0.064 0.907 0.236 +-+-+ +--+- ++ 865945. 0.105 -0.157 -0.059 0.969 0.456 +++-+ +--+- +- 1056737. 0.091 -0.553 0.586 1.017 0.129 --+++ --+-+ +- 1083569. 0.057 -0.830 0.374 1.012 0.057* --+-+ --++- +- 742953. 0.088 -0.574 0.586 1.009 0.119 --+++ --+-+ +- 150409. 0.091 -0.543 0.586 1.014 0.134 --+++ --+-+ +- 1223541. 0.091 -0.554 0.586 1.012 0.129 --+++ --+-+ +- 1709113. 0.130 -0.388 -0.052 0.911 0.261 +-+-+ ++-+- ++ 1620313. 0.139 -0.566 0.113 0.876 0.173 +++++ ++--+ -+ 993333. 0.103 -0.628 0.861 0.923 0.118 ---++ +---+ +- 389721. 0.112 -0.129 -0.087 0.954 0.497 +++-+ ++-+- ++ 618097. 0.114 -0.532 0.814 0.922 0.161 -+-++ +---+ -- 1089405. 0.064 -0.804 0.374 1.007 0.064 --+-+ --++- +- 1046009. 0.110 -0.129 -0.059 0.958 0.495 +++-+ +--+- +- 1498117. 0.108 -0.192 -0.099 0.961 0.419 +++-+ +--+- ++ 1106529. 0.132 -0.562 0.113 0.882 0.168 +++++ ++--+ -+ 1868361. 0.112 -0.630 0.861 0.919 0.126 ---++ +---+ +- 480629. 0.136 -0.558 0.113 0.880 0.173 +++++ ++--+ -+ 953197. 0.114 -0.209 0.741 0.968 0.407 -++-+ +--+- +- 390421. 0.124 -0.512 0.141 0.886 0.180 +++++ +---+ -- 1903933. 0.084 -0.609 0.258 1.008 0.104 ---+- -+--- ++ 65721. 0.087 -0.597 0.258 1.005 0.110 ---+- -+--- ++ 395469. 0.092 -0.533 0.586 1.018 0.140 --+++ --+-+ +- 99581. 0.107 -0.158 -0.099 0.960 0.457 +++-+ +--+- ++ 1420717. 0.090 -0.780 0.267 0.934 0.090 --+-- -+-+- -- 538237. 0.095 -0.624 0.586 1.005 0.111 --+++ --+-+ +- 74721. 0.120 -0.299 -0.087 0.914 0.323 +++-+ ++-+- ++ 812129. 0.077 -0.812 0.346 0.983 0.077 --+-+ -+++- ++ 497905. 0.114 -0.147 0.741 0.971 0.477 -++-+ +--+- +- 388825. 0.110 -0.171 0.741 0.977 0.445 -++-+ +--+- +- 853805. 0.132 -0.561 0.113 0.878 0.167 +++++ ++--+ -+ 1633261. 0.084 -0.591 0.258 1.010 0.109 ---+- -+--- ++ 883245. 0.103 -0.728 0.267 0.929 0.103 --+-- ---+- +- 652533. 0.116 -0.659 0.861 0.916 0.124 ---++ +---+ +- 113441. 0.083 -0.539 0.258 1.018 0.128 ---+- -+--- ++ 1173429. 0.109 -0.625 0.861 0.924 0.125 ---++ +---+ +- 323073. 0.064 -0.823 0.374 1.007 0.064 --+-+ --++- +- 1277653. 0.063 -0.817 0.374 1.005 0.063 --+-+ --++- +- 738873. 0.059 -0.829 0.374 1.010 0.059 --+-+ --++- +- 1134545. 0.088 -0.762 0.279 0.947 0.088 --+-- -+-+- +- 1786953. 0.078 -0.811 0.386 0.981 0.078 --+-+ -+++- +- 2053169. 0.085 -0.727 0.238 0.952 0.085 --+-- -+-+- ++ 241177. 0.081 -0.603 0.258 1.016 0.102 ---+- -+--- ++ 355657. 0.087 -0.779 0.267 0.934 0.087 --+-- -+-+- -- 510457. 0.089 -0.755 0.267 0.929 0.089 --+-- ---+- +- 178949. 0.082 -0.604 0.258 1.009 0.104 ---+- -+--- ++ 90533. 0.064 -0.825 0.374 1.008 0.064 --+-+ --++- +- 686357. 0.063 -0.836 0.374 1.008 0.063 --+-+ --++- +- 263065. 0.063 -0.813 0.374 1.013 0.063 --+-+ --++- +- 1896577. 0.081 -0.606 0.258 1.013 0.102 ---+- -+--- ++ 724641. 0.082 -0.599 0.258 1.015 0.105 ---+- -+--- ++ 1697865. 0.073 -0.806 0.374 0.988 0.073 --+-+ --++- +- 825625. 0.082 -0.593 0.258 1.021 0.107 ---+- -+--- ++ 853165. 0.065 -0.823 0.374 1.004 0.065 --+-+ --++- +- 165125. 0.066 -0.819 0.374 0.999 0.066 --+-+ --++- +- 813869. 0.087 -0.625 0.258 1.012 0.103 ---+- -+--- ++ 1312233. 0.080 -0.602 0.258 1.017 0.102 ---+- -+--- ++ 104893. 0.085 -0.731 0.238 0.953 0.085 --+-- -+-+- ++ 1865169. 0.082 -0.610 0.258 1.013 0.101 ---+- -+--- ++ 400469. 0.060 -0.823 0.374 1.013 0.060 --+-+ --++- +- 1234897. 0.064 -0.809 0.374 0.993 0.064 --+-+ --++- +- 1725329. 0.085 -0.606 0.258 1.015 0.106 ---+- -+--- ++ 1269029. 0.086 -0.619 0.258 1.013 0.103 ---+- -+--- ++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 2 0.060 - 0.080 17 0.080 - 0.100 13 0.100 - 0.120 42 0.120 - 0.140 30 0.140 - 0.160 1 0.160 - 0.180 26 0.180 - 0.200 16 0.200 - 0.220 8 0.220 - 0.240 12 0.240 - 0.260 10 0.260 - 0.280 10 0.280 - 0.300 5 0.300 - 0.320 3 0.320 - 0.340 6 0.340 - 0.360 3 0.360 - 0.380 3 0.380 - 0.400 2 0.400 - 0.420 6 0.420 - 0.440 7 0.440 - 0.460 8 0.460 - 0.480 8 0.480 - 0.500 11 0.500 - 0.520 2 0.520 - 0.540 3 0.540 - 0.560 1 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 1 256. Phase sets refined - best is code 1083569. with CFOM = 0.0569 0.9 seconds CPU time Tangent expanded to 379 out of 379 E greater than 1.200 Highest memory used = 1662 / 3943 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 10 GRID -3.571 -2 -2 3.571 2 2 E-Fourier for 02sot149 in P2(1)2(1)2(1) Maximum = 272.38, minimum = -72.26 highest memory used = 8774 / 6721 0.0 seconds CPU time Peak list optimization RE = 0.243 for 17 surviving atoms and 379 E-values Highest memory used = 1589 / 3411 0.0 seconds CPU time E-Fourier for 02sot149 in P2(1)2(1)2(1) Maximum = 237.58, minimum = -79.94 highest memory used = 8774 / 6721 0.0 seconds CPU time Peak list optimization RE = 0.224 for 17 surviving atoms and 379 E-values Highest memory used = 1589 / 3411 0.0 seconds CPU time E-Fourier for 02sot149 in P2(1)2(1)2(1) Maximum = 251.95, minimum = -70.34 highest memory used = 8774 / 6721 0.0 seconds CPU time Molecule 1 scale 0.819 inches = 2.082 cm per Angstrom 17 20 1 3 19 12 6 11 18 7 22 15 16 23 4 14 9 21 5 2 8 10 24 15 13 22 Atom Peak x y z SOF Height Distances and Angles 1 252. 0.0735 0.1948 0.6983 1.000 1.60 0 12 1.406 0 17 1.464 99.8 2 247. 0.0865 0.4703 0.2400 1.000 0.00 0 5 1.276 0 21 1.879 36.1 3 218. 0.0847 0.0141 0.6031 1.000 2.17 0 6 1.343 0 17 1.459 106.3 0 20 1.138 141.8 35.9 4 205. 0.0784 0.3209 0.4752 1.000 0.86 0 7 1.344 0 14 1.489 121.1 0 16 1.327 121.1 117.7 5 200. 0.0719 0.3370 0.2559 1.000 0.61 0 2 1.276 0 8 1.328 120.1 0 9 1.465 122.6 117.3 0 21 1.134 102.3 114.1 53.3 6 197. 0.0777 0.1436 0.5695 1.000 1.66 0 3 1.343 0 7 1.368 130.7 0 12 1.322 109.2 120.0 7 180. 0.0832 0.1811 0.4942 1.000 1.41 0 4 1.344 0 6 1.368 119.1 0 23 1.170 115.9 124.7 8 177. 0.0582 0.2409 0.2003 1.000 1.01 0 5 1.328 0 10 1.453 121.5 9 175. 0.0643 0.2836 0.3344 1.000 0.94 0 5 1.465 0 14 1.310 123.1 0 21 1.204 49.1 102.6 10 174. 0.0729 0.2824 0.1206 1.000 0.70 0 8 1.453 0 13 1.617 111.4 0 24 1.259 107.5 84.5 11 174. 0.0791 0.3908 0.6056 1.000 0.70 0 12 1.399 0 16 1.388 114.5 0 18 1.136 105.4 95.1 0 22 1.900 139.1 64.5 39.2 12 169. 0.0721 0.2442 0.6226 1.000 1.33 0 1 1.406 0 6 1.322 115.7 0 11 1.399 121.3 122.8 0 18 2.023 109.7 126.3 32.8 13 153. -0.1412 0.2908 0.0809 1.000 1.64 0 10 1.617 0 15 1.278 124.6 0 24 1.953 39.9 122.0 14 142. 0.0815 0.3671 0.3940 1.000 0.58 0 4 1.489 0 9 1.310 126.3 0 21 1.963 141.6 36.7 15 141. -0.3041 0.2765 0.1163 1.000 2.51 0 13 1.278 2 22 1.977 92.3 16 134. 0.0785 0.4224 0.5283 1.000 0.50 0 4 1.327 0 11 1.388 122.3 0 18 1.870 128.0 37.2 0 22 1.806 139.0 71.6 39.6 17 132. 0.0673 0.0398 0.6848 1.000 2.23 0 1 1.464 0 3 1.459 108.5 0 20 0.857 159.7 51.1 18 62. -0.0752 0.4324 0.6164 1.000 1.28 0 11 1.136 0 12 2.023 41.8 0 16 1.870 47.7 73.9 0 19 1.676 111.1 114.1 140.4 0 22 1.247 105.7 141.4 67.4 95.5 19 59. -0.0876 0.5215 0.6992 1.000 1.06 0 18 1.676 20 58. 0.0677 -0.0401 0.6608 1.000 2.52 0 3 1.138 0 17 0.857 93.0 21 56. 0.2014 0.3195 0.2955 1.000 0.11 0 2 1.879 0 5 1.134 41.6 0 9 1.204 100.3 77.6 0 14 1.963 96.6 100.6 40.6 22 56. -0.0932 0.5407 0.5753 1.000 0.90 0 11 1.900 0 16 1.806 43.9 0 18 1.247 35.1 72.9 1 15 1.977 138.6 157.1 121.4 23 54. 0.0759 0.0999 0.4434 1.000 1.72 0 7 1.170 24 52. 0.0667 0.4174 0.1179 1.000 0.19 0 10 1.259 0 13 1.953 55.5 Atom Code x y z Height Symmetry transformation 15 1 -0.1959 0.7235 0.6163 0.70 -0.5000-X 1.0000-Y 0.5000+Z 22 2 -0.4068 0.4593 0.0753 2.23 -0.5000-X 1.0000-Y -0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 02sot149 finished at 10:39:48 Total CPU time: 1.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++